N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide

C25H33ClN2O3 — CID 59332943

IUPACN-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)CO)[C@@H]2CCCNC2)c1
InChIInChI=1S/C25H33ClN2O3/c1-2-18-7-3-8-19(15-18)24-21(10-4-11-22(24)26)25(31,20-9-5-13-27-16-20)12-6-14-28-23(30)17-29/h3-4,7-8,10-11,15,20,27,29,31H,2,5-6,9,12-14,16-17H2,1H3,(H,28,30)/t20-,25?/m1/s1
InChIKeyOQUNRJAHHUEQDH-VGOKPJQXSA-N
MW445.00 g/mol
LogP3.65
Rot. Bonds9

About N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide

N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide (PubChem CID 59332943) has the molecular formula C25H33ClN2O3 and a molecular weight of 445.00 g/mol. Its IUPAC name is N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide
PubChem CID59332943
Molecular FormulaC25H33ClN2O3
Molecular Weight445.00 g/mol
Exact Mass444.22
IUPAC NameN-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide
SMILESCCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)CO)[C@@H]2CCCNC2)c1
InChIInChI=1S/C25H33ClN2O3/c1-2-18-7-3-8-19(15-18)24-21(10-4-11-22(24)26)25(31,20-9-5-13-27-16-20)12-6-14-28-23(30)17-29/h3-4,7-8,10-11,15,20,27,29,31H,2,5-6,9,12-14,16-17H2,1H3,(H,28,30)/t20-,25?/m1/s1
InChIKeyOQUNRJAHHUEQDH-VGOKPJQXSA-N
XLogP3.65
TPSA81.59 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.00
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]propanamide
CID 76641086
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]-2,2,2-trifluoroacetamide
CID 76641043
N-[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]formamide
CID 89329107
tert-butyl 3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-[(2-hydroxyacetyl)amino]butyl]piperidine-1-carboxylate
CID 70284335
[4-[3-chloro-2-(3-methoxyphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68989123
(3R)-3-[4-acetamido-1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxybutyl]piperidine-1-carboxylic acid
CID 68515441
4-[3-[1-[3-chloro-2-(3-ethylphenyl)phenyl]-1-hydroxy-4-(methoxycarbonylamino)butyl]piperidine-1-carbonyl]benzoic acid
CID 68517482
[4-[2-(3-ethylphenyl)-3-fluorophenyl]-4-hydroxy-4-piperidin-3-ylbutyl] carbamate
CID 68723721
[4-[3-fluoro-2-(3-methylphenyl)phenyl]-4-hydroxy-4-piperidin-3-ylbutyl]carbamic acid
CID 68692916
methyl N-[4-[1-[4-(aminomethyl)benzoyl]piperidin-3-yl]-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxybutyl]carbamate
CID 68517662
[(4S)-4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-[(3R)-1-[4-(ethylaminomethyl)benzoyl]piperidin-3-yl]-4-hydroxybutyl]carbamic acid
CID 68518501
methyl N-[4-[3-chloro-2-(5-methylfuran-2-yl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]carbamate
CID 140551228

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide?
The IUPAC name of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide (CID 59332943) is N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide?
The canonical SMILES for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide is CCc1cccc(-c2c(Cl)cccc2C(O)(CCCNC(=O)CO)[C@@H]2CCCNC2)c1.
What is the InChIKey of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide?
The InChIKey is OQUNRJAHHUEQDH-VGOKPJQXSA-N. The full InChI is InChI=1S/C25H33ClN2O3/c1-2-18-7-3-8-19(15-18)24-21(10-4-11-22(24)26)25(31,20-9-5-13-27-16-20)12-6-14-28-23(30)17-29/h3-4,7-8,10-11,15,20,27,29,31H,2,5-6,9,12-14,16-17H2,1H3,(H,28,30)/t20-,25?/m1/s1.
What are the key properties of N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide?
N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide has a molecular weight of 445.00 g/mol, XLogP of 3.65, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-chloro-2-(3-ethylphenyl)phenyl]-4-hydroxy-4-[(3R)-piperidin-3-yl]butyl]-2-hydroxyacetamide is sourced from PubChem (CID 59332943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).